Ligand profile

MGX

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0425 — creatinine amidohydrolase family protein

Via homolog PDB 3a6d UniProt P83772 Formula C₂H₇N₃
Mol. weight 73.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MGX
PDB
3a6d
UniProt (similar protein)
P83772
Target protein
VK055_0425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 73.10 Da
LogP (Crippen) -0.90
H-bond donors 3
H-bond acceptors 1
TPSA 61.90 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.50
Formula C₂H₇N₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 61.9
  • −1 ≤ LogP ≤ 5 -0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 73.1
  • LogP ≤ 5 -0.90
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 61.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(/N)\NC
InChI 
InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
InChIKey 
CHJJGSNFBQVOTG-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02633

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0425.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 2

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)